(2-methylphenyl) cyanate;phenyl cyanate

C15H12N2O2 — CID 142108602

IUPAC(2-methylphenyl) cyanate;phenyl cyanate
SMILESCc1ccccc1OC#N.N#COc1ccccc1
InChIInChI=1S/C8H7NO.C7H5NO/c1-7-4-2-3-5-8(7)10-6-9;8-6-9-7-4-2-1-3-5-7/h2-5H,1H3;1-5H
InChIKeyITAZHVCEIMWTQE-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.40
Rot. Bonds2

About (2-methylphenyl) cyanate;phenyl cyanate

(2-methylphenyl) cyanate;phenyl cyanate (PubChem CID 142108602) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2-methylphenyl) cyanate;phenyl cyanate.

Molecular Properties

Compound Name(2-methylphenyl) cyanate;phenyl cyanate
PubChem CID142108602
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name(2-methylphenyl) cyanate;phenyl cyanate
SMILESCc1ccccc1OC#N.N#COc1ccccc1
InChIInChI=1S/C8H7NO.C7H5NO/c1-7-4-2-3-5-8(7)10-6-9;8-6-9-7-4-2-1-3-5-7/h2-5H,1H3;1-5H
InChIKeyITAZHVCEIMWTQE-UHFFFAOYSA-N
XLogP3.40
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methane;phenyl cyanate;propane
CID 158347144
ethane;1-methyl-2-phenoxybenzene
CID 90950955
ethane;ethynoxybenzene;phenyl cyanate;propane
CID 90970568
1-ethyl-4-(4-ethylphenyl)benzene;phenyl cyanate
CID 157087035
1,3-di(propan-2-yl)benzene;phenyl cyanate
CID 159209579
1-methyl-2-(3-phenoxyphenoxy)benzene
CID 91183986
2-(2-methyl-6-phenoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610270
ethane;1-methyl-2-(2-methylphenoxy)benzene
CID 90755051
bis(2-methylphenyl) phenyl phosphate
CID 14618640
ethane;methane;phenyl cyanate;toluene;bis(tricyclo[5.2.1.02,6]decane)
CID 158122211
[4-(2-cyanatobenzoyl)oxy-3-methylphenyl] 2-cyanatobenzoate
CID 23206626
1,4-dibenzylbenzene;[4-[(4-ethynoxy-3-methylphenyl)methyl]-2-methylphenyl] cyanate;[4-[(4-ethynoxyphenyl)methyl]phenyl] cyanate;methyl cyanate;2-methyl-4-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]benzene;pentakis(yttrium)
CID 159502519

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) cyanate;phenyl cyanate?
The IUPAC name of (2-methylphenyl) cyanate;phenyl cyanate (CID 142108602) is (2-methylphenyl) cyanate;phenyl cyanate.
What is the SMILES notation for (2-methylphenyl) cyanate;phenyl cyanate?
The canonical SMILES for (2-methylphenyl) cyanate;phenyl cyanate is Cc1ccccc1OC#N.N#COc1ccccc1.
What is the InChIKey of (2-methylphenyl) cyanate;phenyl cyanate?
The InChIKey is ITAZHVCEIMWTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.C7H5NO/c1-7-4-2-3-5-8(7)10-6-9;8-6-9-7-4-2-1-3-5-7/h2-5H,1H3;1-5H.
What are the key properties of (2-methylphenyl) cyanate;phenyl cyanate?
(2-methylphenyl) cyanate;phenyl cyanate has a molecular weight of 252.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) cyanate;phenyl cyanate is sourced from PubChem (CID 142108602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).